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ID: ALA5220884
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Associated Items:
Representations
Canonical SMILES: Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O
Standard InChI: InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
Standard InChI Key: URHPFANOQLIROT-UHFFFAOYSA-N
Associated Targets(Human)
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
Prostanoid EP3 receptor 1985 Activities
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Dehydrogenase/reductase SDR family member 6 1 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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HERG 29587 Activities
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Acetylcholinesterase 18204 Activities
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Phosphodiesterase 4D 3546 Activities
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Cytochrome P450 2D6 33882 Activities
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Associated Targets(non-human)
Colon 26 Activities
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Lung 1108 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.47 | Molecular Weight (Monoisotopic): 398.1743 | AlogP: 3.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.89 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.25 |
References
| 1. Hu B, Toda K, Wang X, Antczak MI, Smith J, Geboers S, Nishikawa G, Li H, Dawson D, Fink S, Desai AB, Williams NS, Markowitz SD, Ready JM.. (2022) Orally Bioavailable Quinoxaline Inhibitors of 15-Prostaglandin Dehydrogenase (15-PGDH) Promote Tissue Repair and Regeneration., 65 (22.0): [PMID:36322935] [10.1021/acs.jmedchem.2c01299] |
Source
Source(1):